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APS » Journals » Phys. Rev. Lett. » Volume 100 » Issue 19
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Phys. Rev. Lett. 100, 196401 (2008) [4 pages]

Nanoscale High Energetic Materials: A Polymeric Nitrogen Chain N8 Confined inside a Carbon Nanotube

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Hakima Abou-Rachid1,*, Anguang Hu2, Vladimir Timoshevskii2, Yanfeng Song3, and Louis-Simon Lussier1
1Defence R&D-Canada, Valcartier 2459 Blv. Pie-XI North, Quebec, QC, Canada, G3J 1X5
2Quantumodeling Inc., 1255 rue University, Suite 608, Montreal, QC, Canada, H3B 3V9
3Q-Science Inc., 8331 Rue Ouimet, Brossard, QC, Canada, J4Y 3B4

Received 20 August 2007; published 13 May 2008

We present a theoretical study of a new hybrid material, nanostructured polymeric nitrogen, where a polymeric nitrogen chain is encapsulated in a carbon nanotube. The electronic and structural properties of the new system are studied by means of ab initio electronic structure and molecular dynamics calculations. Finite temperature simulations demonstrate the stability of this nitrogen phase at ambient pressure and room temperature using carbon nanotube confinement. This nanostructured confinement may open a new path towards stabilizing polynitrogen or polymeric nitrogen at ambient conditions.

© 2008 The American Physical Society

URL:
http://link.aps.org/doi/10.1103/PhysRevLett.100.196401
DOI:
10.1103/PhysRevLett.100.196401
PACS:
71.10.−w, 73.22.−f

*To whom correspondence should be addressed.

hakima.abou-rachid@drdc-rddc.gc.ca

 
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